(5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione

C21H13ClFN3O3 — CID 1323331

IUPAC(5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ncccn2)[C@H](c2ccc(Cl)cc2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C21H13ClFN3O3/c22-14-6-2-12(3-7-14)17-16(18(27)13-4-8-15(23)9-5-13)19(28)20(29)26(17)21-24-10-1-11-25-21/h1-11,17,27H/t17-/m1/s1
InChIKeyQSUJCLSFPMUXNL-QGZVFWFLSA-N
MW409.80 g/mol
LogP3.90
Rot. Bonds3

About (5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione

(5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione (PubChem CID 1323331) has the molecular formula C21H13ClFN3O3 and a molecular weight of 409.80 g/mol. Its IUPAC name is (5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
PubChem CID1323331
Molecular FormulaC21H13ClFN3O3
Molecular Weight409.80 g/mol
Exact Mass409.06
IUPAC Name(5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ncccn2)[C@H](c2ccc(Cl)cc2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C21H13ClFN3O3/c22-14-6-2-12(3-7-14)17-16(18(27)13-4-8-15(23)9-5-13)19(28)20(29)26(17)21-24-10-1-11-25-21/h1-11,17,27H/t17-/m1/s1
InChIKeyQSUJCLSFPMUXNL-QGZVFWFLSA-N
XLogP3.90
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 4673056
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 5436661
5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 3495187
(4Z)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 23789723
(5R)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1236754
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1323383
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 2918594
(4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600008
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1106616
(4E)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600256
(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601215
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 3122182

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione (CID 1323331) is (5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ncccn2)[C@H](c2ccc(Cl)cc2)C1=C(O)c1ccc(F)cc1.
What is the InChIKey of (5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
The InChIKey is QSUJCLSFPMUXNL-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H13ClFN3O3/c22-14-6-2-12(3-7-14)17-16(18(27)13-4-8-15(23)9-5-13)19(28)20(29)26(17)21-24-10-1-11-25-21/h1-11,17,27H/t17-/m1/s1.
What are the key properties of (5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione?
(5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione has a molecular weight of 409.80 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1323331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).